3-(5-methyl-4H-1,2,4-triazol-3-yl)-1-[2-(6-oxo-3-phenyl-1,4,5,6-tetrahydropyridazin-1-yl)ethyl]urea

• ChemBase ID: 840048
• Molecular Formular: C16H19N7O2
• Molecular Mass: 341.36776
• Monoisotopic Mass: 341.16002288
• SMILES: N1=C(CCC(=O)N1CCNC(=O)Nc1[nH]c(nn1)C)c1ccccc1
• Canonical SMILES: O=C(Nc1nnc([nH]1)C)NCCN1N=C(CCC1=O)c1ccccc1
• InChI: InChI=1S/C16H19N7O2/c1-11-18-15(21-20-11)19-16(25)17-9-10-23-14(24)8-7-13(22-23)12-5-3-2-4-6-12/h2-6H,7-10H2,1H3,(H3,17,18,19,20,21,25)
• InChIKey: SJHBPYGMCLDWHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-methyl-4H-1,2,4-triazol-3-yl)-1-[2-(6-oxo-3-phenyl-1,4,5,6-tetrahydropyridazin-1-yl)ethyl]urea
• IUPAC Traditional name: 3-(5-methyl-4H-1,2,4-triazol-3-yl)-1-[2-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)ethyl]urea
• Synonyms: N-(5-methyl-4H-1,2,4-triazol-3-yl)-N'-[2-(6-oxo-3-phenyl-5,6-dihydropyridazin-1(4H)-yl)ethyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.803658
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.11668129
• LogD (pH = 7.4): -0.13108449
• Log P: -0.11605517
• Molar Refractivity: 94.1405 cm^3
• Polarizability: 34.11231 Å^3
• Polar Surface Area: 115.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.91
• LOG S: -2.46
• Polar Surface Area: 115.37 Å^2
• Rotatable Bonds: 5